Transient-time correlation function applied to mixed shear and elongational flows

Share/Save/Bookmark

Hartkamp, R.M. and Bernardi, S and Todd, B.D. (2012) Transient-time correlation function applied to mixed shear and elongational flows. Journal of chemical physics, 136 (064105). 1 - 8. ISSN 0021-9606

open access
[img]
Preview
PDF
1MB
Abstract:The transient-time correlation function (TTCF) method is used to calculate the nonlinear response of a homogeneous atomic fluid close to equilibrium. The TTCF response of the pressure tensor subjected to a time-independent planar mixed flow of shear and elongation is compared to directly averaged non-equilibrium molecular dynamics (NEMD) simulations. We discuss the consequence of noise in simulations with a small rate of deformation. The generalized viscosity for planar mixed flow is also calculated with TTCF. We find that for small rates of deformation, TTCF is far more efficient than direct averages of NEMD simulations. Therefore, TTCF can be applied to fluids with deformation rates which are much smaller than those commonly used in NEMD simulations. Ultimately, TTCF applied to molecular systems is amenable to direct comparison between NEMD simulations and experiments and so in principle can be used to study the rheology of polymer melts in industrial processes
Item Type:Article
Copyright:© American Institute of Physics
Faculty:
Engineering Technology (CTW)
Research Group:
Link to this item:http://purl.utwente.nl/publications/80889
Official URL:http://dx.doi.org/10.1063/1.3684753
Export this item as:BibTeX
EndNote
HTML Citation
Reference Manager

 

Repository Staff Only: item control page

Metis ID: 287132